1-[4-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]ethanone

Details

• Internal ID: 28bab72c-d609-4606-b585-0be719b580f3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-[4-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]ethanone
• SMILES (Canonical): CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)OC
• SMILES (Isomeric): CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@](CO3)(CO)O)O)O)O)O)OC
• InChI: InChI=1S/C20H28O12/c1-9(22)10-3-4-11(12(5-10)28-2)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3/t13-,14-,15+,16-,17-,18-,19+,20+/m1/s1
• InChI Key: MKRWWSNBWNFVDX-WYZVAZFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₁₂
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.15807632 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -2.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.42%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.05%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	90.68%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.45%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.64%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.41%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.90%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.86%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.63%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	83.55%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.77%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.68%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.60%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.44%	95.83%

Plants that contains it

• Sargentodoxa cuneata

Cross-Links

• PubChem: 163188526
• LOTUS: LTS0157457
• wikiData: Q105166183